Material from the CP2K Summer School held at the Hartree Centre, STFC Daresbury, 19th-22nd June 2018 is listed below.

• Introduction and Overview of CP2K, Iain Bethune
• Running CP2K Calculations, Iain Bethune
• Setting up computer accounts, Iain Bethune
• Introduction to Exercises, Iain Bethune
• Building CP2K, Iain Bethune
• Gaussian and (Augmented) Plane Waves Method: notes, slides, Matt Watkins
• SCF Methods - Diagonalisation & Orbital Transformation
• Hybrid Functionals and ADMM: slides
• Moving atoms - AIMD, geometry optimisation, Iain Bethune
• Multiscale modelling - mixed Hamiltonians and external fields, Matt Watkins
• Parallel Performance, Iain Bethune

• ARCHER Quick Reference Sheet
• Instructions for running Parallel Jobs on ARCHER

Some of the exercises below have instructions on how to run on other machines - please ignore them and follow the instructions for running on ARCHER, or your own machine.

• Calculating Energy and Forces using QuickStep
• Accuracy parameters: Converging CUTOFF and REL_CUTOFF
• Converging CUTOFF for a more realistic problem
• Geometry optimisation in CP2K

• Geometry and cell optimization of NaCl clusters
• 'Surface Science' using local GGA functionals
• Ab initio MD of bulk liquid water
• Hybrid functionals and ADMM
• Wavefunction correlation: MP2 & RPA
• Linear scaling DFT
• QMMM using GEEP
• Excited States

• Metadynamics
• QM/MM
• Nudged Elastic Band
• Classical forcefields (CHARMM)